#------------------------------------------------------------------------------
#$Date: 2016-10-04 08:37:38 +0200 (mar 04 de oct de 2016) $
#$Revision: 186897 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/67/7226702.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7226702
loop_
_publ_author_name
'Asgharpour, Zeinab'
'Farzaneh, Faezeh'
'Abbasi, Alireza'
_publ_section_title
;
 Synthesis, characterization and immobilization of a new cobalt (II)
 complex on modified magnetic nanoparticles as catalyst for epoxidation of
 alkenes and oxidation of activated alkanes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA18154F
_journal_year                    2016
_chemical_formula_moiety         'C28 H28 Co N2 O6'
_chemical_formula_sum            'C28 H28 Co N2 O6'
_chemical_formula_weight         547.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-29 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                97.11(3)
_cell_angle_beta                 96.87(3)
_cell_angle_gamma                106.95(3)
_cell_formula_units_Z            1
_cell_length_a                   6.2460(12)
_cell_length_b                   9.5510(19)
_cell_length_c                   11.301(2)
_cell_measurement_reflns_used    4836
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.84
_cell_volume                     631.3(2)
_computing_cell_refinement       'Automar software package (1.24-4, 2013)'
_computing_data_collection       'MAR345 dtb Program Manual(1.24-4, 2013)'
_computing_data_reduction        'Automar software package (1.24-4, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'PLATON (Spek, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.71
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Mar345 dtb'
_diffrn_measurement_method       'image-plate detector - phi oscillation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4836
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             285
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0318P)²+0.5935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                1889
_reflns_number_total             2098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra18154f2.cif
_cod_data_source_block           1
_cod_database_code               7226702
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.5000 0.5000 0.5000 0.0462(2) Uani 1 2 d S
O2 O 0.7474(3) 0.5978(2) 0.41371(18) 0.0523(5) Uani 1 1 d .
O1 O 0.4632(3) 0.7178(2) 0.5596(2) 0.0578(6) Uani 1 1 d .
O3 O 0.2760(3) 0.4757(2) 0.34401(19) 0.0545(5) Uani 1 1 d .
N1 N 0.2585(4) 0.8627(3) 0.6254(2) 0.0510(6) Uani 1 1 d .
C1 C 0.2831(5) 0.7336(3) 0.5817(3) 0.0488(7) Uani 1 1 d .
H1 H 0.145(6) 0.652(4) 0.569(3) 0.073 Uiso 1 1 d .
C5 C 0.5322(5) 0.6160(3) 0.2270(3) 0.0456(6) Uani 1 1 d .
C6 C 0.3198(5) 0.5289(3) 0.2509(3) 0.0529(7) Uani 1 1 d .
H6 H 0.179(6) 0.510(4) 0.182(3) 0.079 Uiso 1 1 d .
C4 C 0.7367(5) 0.6438(3) 0.3109(3) 0.0458(7) Uani 1 1 d .
C7 C 0.5444(5) 0.6717(3) 0.1120(3) 0.0495(7) Uani 1 1 d .
C8 C 0.7568(6) 0.7513(3) 0.0857(3) 0.0535(7) Uani 1 1 d .
C2 C 0.4477(6) 0.9990(4) 0.6533(4) 0.0746(10) Uani 1 1 d .
H2A H 0.5829 0.9786 0.6350 0.112 Uiso 1 1 calc R
H2B H 0.4687 1.0390 0.7376 0.112 Uiso 1 1 calc R
H2C H 0.4167 1.0696 0.6058 0.112 Uiso 1 1 calc R
C9 C 0.9561(5) 0.7774(4) 0.1716(3) 0.0571(8) Uani 1 1 d .
H9 H 1.0957 0.8304 0.1541 0.068 Uiso 1 1 calc R
C11 C 0.7740(7) 0.8031(4) -0.0260(3) 0.0687(9) Uani 1 1 d .
H11 H 0.9156 0.8541 -0.0425 0.082 Uiso 1 1 calc R
C10 C 0.9474(5) 0.7269(3) 0.2784(3) 0.0537(7) Uani 1 1 d .
H10 H 1.0814 0.7465 0.3324 0.064 Uiso 1 1 calc R
C12 C 0.5845(7) 0.7788(5) -0.1097(3) 0.0783(11) Uani 1 1 d .
H12 H 0.5966 0.8129 -0.1830 0.094 Uiso 1 1 calc R
C14 C 0.3523(6) 0.6504(4) 0.0237(3) 0.0622(9) Uani 1 1 d .
H14 H 0.2090 0.6001 0.0385 0.075 Uiso 1 1 calc R
C3 C 0.0393(6) 0.8730(4) 0.6497(4) 0.0783(11) Uani 1 1 d .
H3A H -0.0742 0.7781 0.6232 0.118 Uiso 1 1 calc R
H3B H -0.0001 0.9452 0.6069 0.118 Uiso 1 1 calc R
H3C H 0.0477 0.9026 0.7349 0.118 Uiso 1 1 calc R
C13 C 0.3740(7) 0.7030(4) -0.0844(3) 0.0749(10) Uani 1 1 d .
H13 H 0.2450 0.6872 -0.1411 0.090 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Co1 O2 180.0 2_666 .
O2 Co1 O3 87.71(8) 2_666 2_666
O2 Co1 O3 92.29(8) . 2_666
O2 Co1 O3 92.29(8) 2_666 .
O2 Co1 O3 87.71(8) . .
O3 Co1 O3 180.0 2_666 .
O2 Co1 O1 88.97(9) 2_666 2_666
O2 Co1 O1 91.03(9) . 2_666
O3 Co1 O1 89.71(9) 2_666 2_666
O3 Co1 O1 90.29(9) . 2_666
O2 Co1 O1 91.03(9) 2_666 .
O2 Co1 O1 88.97(9) . .
O3 Co1 O1 90.29(9) 2_666 .
O3 Co1 O1 89.71(9) . .
O1 Co1 O1 180.000(1) 2_666 .
C4 O2 Co1 130.02(19) . .
C1 O1 Co1 122.70(19) . .
C6 O3 Co1 126.8(2) . .
C1 N1 C2 122.0(3) . .
C1 N1 C3 121.2(3) . .
C2 N1 C3 116.8(3) . .
O1 C1 N1 124.2(3) . .
O1 C1 H1 122(2) . .
N1 C1 H1 113(2) . .
C6 C5 C4 121.0(3) . .
C6 C5 C7 119.6(3) . .
C4 C5 C7 119.3(3) . .
O3 C6 C5 128.6(3) . .
O3 C6 H6 115.8(19) . .
C5 C6 H6 115.6(19) . .
O2 C4 C5 124.8(3) . .
O2 C4 C10 117.1(3) . .
C5 C4 C10 118.1(3) . .
C8 C7 C14 116.9(3) . .
C8 C7 C5 119.6(3) . .
C14 C7 C5 123.5(3) . .
C7 C8 C11 120.7(3) . .
C7 C8 C9 119.5(3) . .
C11 C8 C9 119.8(3) . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C10 C9 C8 121.6(3) . .
C10 C9 H9 119.2 . .
C8 C9 H9 119.2 . .
C12 C11 C8 120.6(4) . .
C12 C11 H11 119.7 . .
C8 C11 H11 119.7 . .
C9 C10 C4 121.9(3) . .
C9 C10 H10 119.0 . .
C4 C10 H10 119.0 . .
C11 C12 C13 119.4(4) . .
C11 C12 H12 120.3 . .
C13 C12 H12 120.3 . .
C13 C14 C7 121.1(3) . .
C13 C14 H14 119.5 . .
C7 C14 H14 119.5 . .
N1 C3 H3A 109.5 . .
N1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C14 C13 C12 121.2(4) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 1.989(2) 2_666
Co1 O2 1.989(2) .
Co1 O3 2.059(2) 2_666
Co1 O3 2.059(2) .
Co1 O1 2.191(2) 2_666
Co1 O1 2.191(2) .
O2 C4 1.293(3) .
O1 C1 1.228(3) .
O3 C6 1.250(4) .
N1 C1 1.329(4) .
N1 C2 1.450(4) .
N1 C3 1.457(4) .
C1 H1 0.96(4) .
C5 C6 1.422(4) .
C5 C4 1.431(4) .
C5 C7 1.466(4) .
C6 H6 1.06(4) .
C4 C10 1.441(4) .
C7 C8 1.410(4) .
C7 C14 1.413(4) .
C8 C11 1.416(4) .
C8 C9 1.423(5) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C9 C10 1.356(4) .
C9 H9 0.9300 .
C11 C12 1.367(5) .
C11 H11 0.9300 .
C10 H10 0.9300 .
C12 C13 1.386(5) .
C12 H12 0.9300 .
C14 C13 1.384(5) .
C14 H14 0.9300 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C13 H13 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O2 Co1 O2 C4 -23(100) 2_666
O3 Co1 O2 C4 -169.1(2) 2_666
O3 Co1 O2 C4 10.9(2) .
O1 Co1 O2 C4 101.2(2) 2_666
O1 Co1 O2 C4 -78.8(2) .
O2 Co1 O1 C1 -28.0(2) 2_666
O2 Co1 O1 C1 152.0(2) .
O3 Co1 O1 C1 -115.7(2) 2_666
O3 Co1 O1 C1 64.3(2) .
O1 Co1 O1 C1 110(100) 2_666
O2 Co1 O3 C6 172.6(2) 2_666
O2 Co1 O3 C6 -7.4(2) .
O3 Co1 O3 C6 58(100) 2_666
O1 Co1 O3 C6 -98.5(2) 2_666
O1 Co1 O3 C6 81.5(2) .
Co1 O1 C1 N1 175.5(2) .
C2 N1 C1 O1 -1.1(5) .
C3 N1 C1 O1 -179.9(3) .
Co1 O3 C6 C5 1.4(5) .
C4 C5 C6 O3 5.3(5) .
C7 C5 C6 O3 -177.9(3) .
Co1 O2 C4 C5 -8.3(4) .
Co1 O2 C4 C10 172.73(19) .
C6 C5 C4 O2 -1.9(5) .
C7 C5 C4 O2 -178.6(2) .
C6 C5 C4 C10 177.1(3) .
C7 C5 C4 C10 0.3(4) .
C6 C5 C7 C8 -176.6(3) .
C4 C5 C7 C8 0.2(4) .
C6 C5 C7 C14 3.4(5) .
C4 C5 C7 C14 -179.8(3) .
C14 C7 C8 C11 -1.6(5) .
C5 C7 C8 C11 178.4(3) .
C14 C7 C8 C9 179.5(3) .
C5 C7 C8 C9 -0.6(4) .
C7 C8 C9 C10 0.4(5) .
C11 C8 C9 C10 -178.6(3) .
C7 C8 C11 C12 0.9(5) .
C9 C8 C11 C12 179.9(3) .
C8 C9 C10 C4 0.2(5) .
O2 C4 C10 C9 178.5(3) .
C5 C4 C10 C9 -0.5(4) .
C8 C11 C12 C13 0.1(6) .
C8 C7 C14 C13 1.2(5) .
C5 C7 C14 C13 -178.7(3) .
C7 C14 C13 C12 -0.2(6) .
C11 C12 C13 C14 -0.5(6) .
